(E)-1-[4-(4-nitrophenyl)phenyl]-3-phenylprop-2-en-1-one
Formula:C21H15NO3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-[4-(4-nitrophenyl)phenyl]-3-phenylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-[4-(4-nitrophenyl)phenyl]-3-phenylprop-2-en-1-one |
| MolecularFormula | C21H15NO3 |
| Smiles | [O-][N+](c(cc1)ccc1-c(cc1)ccc1C(/C=C/c1ccccc1)=O)=O |
| InChI | InChI=1S/C21H15NO3/c23-21(15-6-16-4-2-1-3-5-16)19-9-7-17(8-10-19)18-11-13-20(14-12-18)22(24)25/h1-15H |
| InChIK | PTMVSVXGAAECBG-UHFFFAOYSA-N |
| TotalMolweight | 329.354 |
| Molweight | 329.354 |
| MonoisotopicMass | 329.105194 |
| CLogP | 4.0414 |
| CLogS | -6.386 |
| H Acceptors | 4 |
| TotalSurfaceArea | 260.7 |
| Relative PSA | 0.16671 |
| PolarSurfaceArea | 62.89 |
| Druglikeness | -5.0476 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| AcidicOxygens | 1 |
| StereoCon |
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